ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate

C31H42N8O4 — CID 153319064

IUPACethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate
SMILESCCOC(=O)C1(C)Cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2-c2c1nn(C)c2C(C)C
InChIInChI=1S/C31H42N8O4/c1-9-42-27(40)31(7)16-20-17-33-28(35-24(20)23-25(19(2)3)37(8)36-26(23)31)34-22-11-10-21(18-32-22)38-12-14-39(15-13-38)29(41)43-30(4,5)6/h10-11,17-19H,9,12-16H2,1-8H3,(H,32,33,34,35)
InChIKeyDGJNARQMCXTNHY-UHFFFAOYSA-N
MW590.73 g/mol
LogP4.57
Rot. Bonds6

About ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate

ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate (PubChem CID 153319064) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate
PubChem CID153319064
Molecular FormulaC31H42N8O4
Molecular Weight590.73 g/mol
Exact Mass590.33
IUPAC Nameethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate
SMILESCCOC(=O)C1(C)Cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2-c2c1nn(C)c2C(C)C
InChIInChI=1S/C31H42N8O4/c1-9-42-27(40)31(7)16-20-17-33-28(35-24(20)23-25(19(2)3)37(8)36-26(23)31)34-22-11-10-21(18-32-22)38-12-14-39(15-13-38)29(41)43-30(4,5)6/h10-11,17-19H,9,12-16H2,1-8H3,(H,32,33,34,35)
InChIKeyDGJNARQMCXTNHY-UHFFFAOYSA-N
XLogP4.57
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
8-ethyl-6,6-dimethyl-N-(5-piperazin-1-yl-2-pyridinyl)-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazolin-2-amine
CID 139315529
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 135350367
tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 156569510
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 153319017
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate?
The IUPAC name of ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate (CID 153319064) is ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate?
The canonical SMILES for ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate is CCOC(=O)C1(C)Cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2-c2c1nn(C)c2C(C)C.
What is the InChIKey of ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate?
The InChIKey is DGJNARQMCXTNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-9-42-27(40)31(7)16-20-17-33-28(35-24(20)23-25(19(2)3)37(8)36-26(23)31)34-22-11-10-21(18-32-22)38-12-14-39(15-13-38)29(41)43-30(4,5)6/h10-11,17-19H,9,12-16H2,1-8H3,(H,32,33,34,35).
What are the key properties of ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate?
ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate is sourced from PubChem (CID 153319064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).